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	hartrees
Energy at 0K	-555.557738
Energy at 298.15K	-555.568481
HF Energy	-554.836500
Nuclear repulsion energy	233.759702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3034	19.15
2	A	3175	3024	26.10
3	A	3169	3019	47.67
4	A	3165	3015	4.47
5	A	3153	3003	8.26
6	A	3086	2939	32.08
7	A	3077	2931	8.62
8	A	3074	2928	14.90
9	A	3070	2924	20.23
10	A	2776	2644	6.14
11	A	1506	1434	10.44
12	A	1500	1429	7.08
13	A	1491	1420	2.77
14	A	1483	1412	0.48
15	A	1473	1403	3.44
16	A	1416	1348	6.31
17	A	1401	1335	5.06
18	A	1374	1309	1.63
19	A	1359	1295	1.22
20	A	1276	1215	20.07
21	A	1242	1183	4.95
22	A	1209	1151	3.58
23	A	1165	1110	2.42
24	A	1094	1042	2.65
25	A	997	950	1.41
26	A	980	934	0.74
27	A	932	888	1.34
28	A	916	872	1.95
29	A	885	843	1.68
30	A	825	786	2.35
31	A	752	717	0.60
32	A	427	407	0.04
33	A	396	377	0.88
34	A	340	324	0.08
35	A	264	251	0.02
36	A	233	222	0.32
37	A	211	201	1.73
38	A	170	162	13.56
39	A	83	79	8.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	1.450	0.168
H2	0.088	2.041	-0.051
H3	1.151	1.466	1.262
H4	1.852	1.953	-0.307
S5	-1.901	0.064	-0.127
H6	-2.689	-0.854	0.468
C7	2.165	-0.770	-0.060
H8	2.104	-1.803	-0.442
H9	3.025	-0.277	-0.544
H10	2.370	-0.817	1.025
C11	-0.306	-0.729	0.326
H12	-0.322	-1.779	-0.012
H13	-0.184	-0.718	1.424
C14	0.870	0.006	-0.329
H15	0.691	0.021	-1.422

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1018	1.1052	1.1032	3.2220	4.3537	2.5212	3.4918	2.7608	2.7879	2.5421	3.4913	2.7684	1.5324	2.1590
H2	1.1018		1.7840	1.7846	2.8056	4.0451	3.4948	4.3580	3.7735	3.8117	2.8232	3.8419	3.1403	2.1977	2.5146
H3	1.1052	1.7840		1.7857	3.6343	4.5560	2.7879	3.8071	3.1319	2.5984	2.7957	3.7842	2.5645	2.1769	3.0820
H4	1.1032	1.7846	1.7857		4.2056	5.3947	2.7515	3.7666	2.5303	3.1164	3.5003	4.3290	3.7782	2.1805	2.5147
S5	3.2220	2.8056	3.6343	4.2056		1.3482	4.1513	4.4301	4.9554	4.5102	1.8377	2.4291	2.4427	2.7792	2.8977
H6	4.3537	4.0451	4.5560	5.3947	1.3482		4.8841	4.9708	5.8321	5.0899	2.3906	2.5866	2.6853	3.7478	3.9704
C7	2.5212	3.4948	2.7879	2.7515	4.1513	4.8841		1.1032	1.1031	1.1049	2.5019	2.6849	2.7792	1.5332	2.1568
H8	3.4918	4.3580	3.8071	3.7666	4.4301	4.9708	1.1032		1.7855	1.7871	2.7483	2.4644	3.1455	2.1926	2.5065
H9	2.7608	3.7735	3.1319	2.5303	4.9554	5.8321	1.1031	1.7855		1.7840	3.4728	3.7073	3.7903	2.1838	2.5110
H10	2.7879	3.8117	2.5984	3.1164	4.5102	5.0899	1.1049	1.7871	1.7840		2.7672	3.0411	2.5865	2.1812	3.0828
C11	2.5421	2.8232	2.7957	3.5003	1.8377	2.3906	2.5019	2.7483	3.4728	2.7672		1.1030	1.1051	1.5342	2.1474
H12	3.4913	3.8419	3.7842	4.3290	2.4291	2.5866	2.6849	2.4644	3.7073	3.0411	1.1030		1.7912	2.1698	2.5003
H13	2.7684	3.1403	2.5645	3.7782	2.4427	2.6853	2.7792	3.1455	3.7903	2.5865	1.1051	1.7912		2.1699	3.0676
C14	1.5324	2.1977	2.1769	2.1805	2.7792	3.7478	1.5332	2.1926	2.1838	2.1812	1.5342	2.1698	2.1699		1.1075
H15	2.1590	2.5146	3.0820	2.5147	2.8977	3.9704	2.1568	2.5065	2.5110	3.0828	2.1474	2.5003	3.0676	1.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.658	C1	C14	C11	111.986
C1	C14	H15	108.673	H2	C1	H3	107.871
H2	C1	H4	108.070	H2	C1	C14	112.049
H3	C1	H4	107.920	H3	C1	C14	110.194
H4	C1	C14	110.597	S5	C11	H12	108.807
S5	C11	H13	109.689	S5	C11	C14	110.705
H6	S5	C11	96.030	C7	C14	C11	109.300
C7	C14	H15	108.444	H8	C7	H9	108.049
H8	C7	H10	108.058	H8	C7	C14	111.496
H9	C7	H10	107.803	H9	C7	C14	110.808
H10	C7	C14	110.493	C11	C14	H15	107.669
H12	C11	H13	108.424	H12	C11	C14	109.644
H13	C11	C14	109.533

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: MP2/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)